5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C21H25F3N8O — CID 59011480

About 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 59011480) has the molecular formula C21H25F3N8O and a molecular weight of 462.48 g/mol. Its IUPAC name is 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 59011480
• Molecular Formula: C21H25F3N8O
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.21
• IUPAC Name: 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: Cc1ccnc(Nc2nc(N3CC4C[C@@H]3CN4)nc3c(C)nn(CCOCC(F)(F)F)c23)c1
• InChI: InChI=1S/C21H25F3N8O/c1-12-3-4-25-16(7-12)27-19-18-17(13(2)30-32(18)5-6-33-11-21(22,23)24)28-20(29-19)31-10-14-8-15(31)9-26-14/h3-4,7,14-15,26H,5-6,8-11H2,1-2H3,(H,25,27,28,29)/t14?,15-/m1/s1
• InChIKey: IGOGYLQMZWWKFO-YSSOQSIOSA-N
• XLogP: 2.71
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 59011480) is 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is Cc1ccnc(Nc2nc(N3CC4C[C@@H]3CN4)nc3c(C)nn(CCOCC(F)(F)F)c23)c1.

What is the InChIKey of 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is IGOGYLQMZWWKFO-YSSOQSIOSA-N. The full InChI is InChI=1S/C21H25F3N8O/c1-12-3-4-25-16(7-12)27-19-18-17(13(2)30-32(18)5-6-33-11-21(22,23)24)28-20(29-19)31-10-14-8-15(31)9-26-14/h3-4,7,14-15,26H,5-6,8-11H2,1-2H3,(H,25,27,28,29)/t14?,15-/m1/s1.

What are the key properties of 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 462.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 59011480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).